TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.428 | Formula: C18H21NO5S
H donors: 4 H acceptors: 4 LogP: 1.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSC1OC(CO)C(C(C1O)NC(=O)c1ccc2c(c1)cccc2)O
InChi: 1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)
InChiKey: HYWXGAWINOSGGV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0025	0.0571	0.1046
Loa Loa (eye worm)	hypothetical protein	0.0272	1	1
Toxoplasma gondii	thioredoxin reductase	0.0072	0.2375	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0361	0.1518
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0401	0.0042
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.9011	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0401	0.0199
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0025	0.0571	0.1046
Giardia lamblia	Hypothetical protein	0.0272	1	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0025	0.0571	0.2405
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0401	0.0199
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0025	0.0571	0.1046
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0025	0.0571	0.2405
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.1046
Loa Loa (eye worm)	glutathione reductase	0.0072	0.2375	0.2364
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0361	0.6211
Plasmodium falciparum	thioredoxin reductase	0.0072	0.2375	1
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0401	0.0199
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0025	0.0571	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0401	0.0199
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0025	0.0571	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0025	0.0571	0.1046
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0025	0.0571	0.2405
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0072	0.2375	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.4186	0.4177
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0025	0.0571	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0799	0.2175
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.7871	0.7867
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0025	0.0571	0.2405
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0025	0.0571	0.5
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0401	0.0386
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0025	0.0571	0.2356
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0401	0.0086
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.1046
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0025	0.0571	0.1046
Onchocerca volvulus		0.0246	0.9011	1
Plasmodium falciparum	glutathione reductase	0.0072	0.2375	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0799	0.3362
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Trichomonas vaginalis	glutathione reductase, putative	0.0025	0.0571	0.0244
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0025	0.0571	0.1046
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0401	0.0199
Schistosoma mansoni	ap endonuclease	0.002	0.0361	0.1518
Trypanosoma brucei	trypanothione reductase	0.0072	0.2375	1
Brugia malayi	glutathione reductase	0.0072	0.2375	0.2126
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0401	0.0199
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0025	0.0571	1
Schistosoma mansoni	ap endonuclease	0.002	0.0361	0.1518
Mycobacterium tuberculosis	Probable oxidoreductase	0.0025	0.0571	0.1046
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0401	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0361	0.1463
Plasmodium falciparum	thioredoxin reductase	0.0025	0.0571	0.1046
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0799	0.2175
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0072	0.2375	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0401	0.0046
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0015	0.0064
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0799	0.3362
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0401	0.0086
Brugia malayi	Fibroblast growth factor family protein	0.0272	1	1
Brugia malayi	Thioredoxin reductase	0.0072	0.2375	0.2126
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0799	0.0785
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0401	0.0199
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0401	0.1687
Loa Loa (eye worm)	thioredoxin reductase	0.0072	0.2375	0.2364
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0401	0.1687
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0401	0.0199
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0799	0.3362
Loa Loa (eye worm)	hypothetical protein	0.001	0.0015	0.00000000032468
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0361	0.0346
Plasmodium vivax	SET domain protein, putative	0.0031	0.0799	0.3362
Loa Loa (eye worm)	hypothetical protein	0.0272	1	1
Leishmania major	trypanothione reductase	0.0072	0.2375	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0361	0.1463
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0361	0.8998
Plasmodium falciparum	glutathione reductase	0.0025	0.0571	0.1046
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0015	0.0381
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0025	0.0571	0.1046
Trypanosoma cruzi	trypanothione reductase, putative	0.0072	0.2375	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0025	0.0571	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0025	0.0571	0.0219
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0401	0.0046
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0401	0.0086
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0799	0.3362
Echinococcus granulosus	thioredoxin glutathione reductase	0.0072	0.2375	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0755	0.1958
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0025	0.0571	0.1046
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0401	0.0199
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0015	0.0064
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0025	0.0571	0.1046
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0799	0.2175
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0401	0.1633
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0015	0.0064
Trypanosoma cruzi	trypanothione reductase, putative	0.0025	0.0571	0.2356
Toxoplasma gondii	exonuclease III APE	0.002	0.0361	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0401	0.0386
Plasmodium vivax	thioredoxin reductase, putative	0.0072	0.2375	1
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0361	0.0045
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0401	0.1687
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0401	0.0199
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0025	0.0571	0.2356
Brugia malayi	Protein kinase domain containing protein	0.012	0.4186	0.3995
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0799	0.3362
Treponema pallidum	NADH oxidase	0.0025	0.0571	1
Plasmodium vivax	glutathione reductase, putative	0.0072	0.2375	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0401	0.0046
Brugia malayi	Pre-SET motif family protein	0.0216	0.7871	0.7801
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0025	0.0571	0.1046
Trichomonas vaginalis	mercuric reductase, putative	0.0025	0.0571	0.0244
Toxoplasma gondii	NADPH-glutathione reductase	0.0025	0.0571	0.2405
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0401	0.1687
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0025	0.0571	0.0262
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0025	0.0571	0.1046
Brugia malayi	Pre-SET motif family protein	0.0031	0.0799	0.0497
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0025	0.0571	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0025	0.0571	0.2356
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0025	0.0571	0.1046
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0025	0.0571	0.1046
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0401	0.0386

Activities

Activity type	Activity value	Assay description	Source	Reference
Affinity (functional)	= 16	Relative affinity for mouse Galectin-3 compared to D-galactose-methyl-beta-glycoside	ChEMBL.	15963723
Affinity (functional)	= 16	Relative affinity for mouse Galectin-3 compared to D-galactose-methyl-beta-glycoside	ChEMBL.	15963723
Kd (binding)	= 272 uM	Dissociation constant for mouse Galectin-3	ChEMBL.	15963723
Kd (binding)	= 272 uM	Dissociation constant for mouse Galectin-3	ChEMBL.	15963723

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL179208

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 313326